2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-tert-butyl-2-(4-ethoxy-3-methoxyphenyl)acetamide

C30H35N5O5 — CID 3198082

About 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-tert-butyl-2-(4-ethoxy-3-methoxyphenyl)acetamide

2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-tert-butyl-2-(4-ethoxy-3-methoxyphenyl)acetamide (PubChem CID 3198082) has the molecular formula C30H35N5O5 and a molecular weight of 545.64 g/mol. Its IUPAC name is 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-tert-butyl-2-(4-ethoxy-3-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-tert-butyl-2-(4-ethoxy-3-methoxyphenyl)acetamide
• PubChem CID: 3198082
• Molecular Formula: C30H35N5O5
• Molecular Weight: 545.64 g/mol
• Exact Mass: 545.26
• IUPAC Name: 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-tert-butyl-2-(4-ethoxy-3-methoxyphenyl)acetamide
• SMILES: CCOc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)Cn2nnc3ccccc32)c2cccc(OC)c2)cc1OC
• InChI: InChI=1S/C30H35N5O5/c1-7-40-25-16-15-20(17-26(25)39-6)28(29(37)31-30(2,3)4)35(21-11-10-12-22(18-21)38-5)27(36)19-34-24-14-9-8-13-23(24)32-33-34/h8-18,28H,7,19H2,1-6H3,(H,31,37)
• InChIKey: OSCCVRNCYBUJSN-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 107.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.64
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-tert-butyl-2-(4-ethoxy-3-methoxyphenyl)acetamide?

The IUPAC name of 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-tert-butyl-2-(4-ethoxy-3-methoxyphenyl)acetamide (CID 3198082) is 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-tert-butyl-2-(4-ethoxy-3-methoxyphenyl)acetamide.

What is the SMILES notation for 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-tert-butyl-2-(4-ethoxy-3-methoxyphenyl)acetamide?

The canonical SMILES for 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-tert-butyl-2-(4-ethoxy-3-methoxyphenyl)acetamide is CCOc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)Cn2nnc3ccccc32)c2cccc(OC)c2)cc1OC.

What is the InChIKey of 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-tert-butyl-2-(4-ethoxy-3-methoxyphenyl)acetamide?

The InChIKey is OSCCVRNCYBUJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O5/c1-7-40-25-16-15-20(17-26(25)39-6)28(29(37)31-30(2,3)4)35(21-11-10-12-22(18-21)38-5)27(36)19-34-24-14-9-8-13-23(24)32-33-34/h8-18,28H,7,19H2,1-6H3,(H,31,37).

What are the key properties of 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-tert-butyl-2-(4-ethoxy-3-methoxyphenyl)acetamide?

2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-tert-butyl-2-(4-ethoxy-3-methoxyphenyl)acetamide has a molecular weight of 545.64 g/mol, XLogP of 4.54, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(N-[2-(benzotriazol-1-yl)acetyl]-3-methoxyanilino)-N-tert-butyl-2-(4-ethoxy-3-methoxyphenyl)acetamide is sourced from PubChem (CID 3198082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).